Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

Table 1

The bond lengths (BL) of TIRBD1–TIRBD3 in Å at B3LYP/6-31G** level of theory.

BL	THPD	TIRBD1	TIRBD2	TIRBD3
S1–C2	1.726	1.726	1.726	1.726
C4–C5	1.365	1.365	1.365	1.365
C3–C5	1.419	1.419	1.419	1.419
C2–C3	1.393	1.393	1.393	1.393
C2–C6	1.413	1.413	1.413	1.413
C6–C7	1.394	1.394	1.394	1.394
S1–C4	1.734	1.734	1.734	1.734
S8–C7	1.744	1.744	1.744	1.744
S8–C3	1.742	1.742	1.742	1.742
C1–C7	1.408	1.408	1.408	1.408
C11–C10	1.381	1.381	1.381	1.381
S9–C10	1.760	1.760	1.760	1.760
S9–C6	1.721	1.721	1.721	1.721
C10–C15	1.440	1.444	1.442	1.442
C15–C16	1.391	1.381	1.384	1.381
C15–S12	1.735	1.737	1.732	1.732
C13–S12	1.725	1.741	1.743	1.747
C13–C14	1.371	1.389	1.383	1.386
C14–C16	1.429	1.420	1.423	1.423
C13–C18	1.460	1.443	1.444	1.444
C18–S17	1.723	1.743	1.734	1.727
C20–S17	1.739	1.740	1.729	1.737
C19–C21	1.430	1.413	1.414	1.437
C18–C19	1.374	1.394	1.379	1.387
C21–C20	1.390	1.396	1.395	1.387
C20–C25	1.443	1.436	1.444	1.464
S22–C25	1.727	1.748	1.728	1.732
C23–S22	1.734	1.734	1.723	1.723
C23–C24	1.385	1.384	1.380	1.395
C25–C26	1.385	1.397	1.393	1.380
C24–C26	1.435	1.426	1.433	1.430
C23–C28	1.474	1.447	1.458	1.446
C28–S27	1.749	1.718	1.715	1.726
S27–C30	1.691	1.730	1.730	1.727
C28–C29	1.381	1.399	1.384	1.370
C31–C29	1.460	1.430	1.420	1.398